PubChemLite - Schembl1764086 (C27H28N6O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)C(C)O)OC

InChI

InChI=1S/C27H28N6O5/c1-16-15-31(11-12-32(16)26(36)18-7-5-4-6-8-18)27(37)24(35)19-13-28-23-22(19)21(38-3)14-29-25(23)33-10-9-20(30-33)17(2)34/h4-10,13-14,16-17,28,34H,11-12,15H2,1-3H3/t16-,17?/m1/s1

InChIKey

MJULWWPRLFLTKH-TZHYSIJRSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-(1-hydroxyethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.21938	219.4
[M+Na]+	539.20132	223.9
[M-H]-	515.20482	224.5
[M+NH4]+	534.24592	219.5
[M+K]+	555.17526	218.4
[M+H-H2O]+	499.20936	207.9
[M+HCOO]-	561.21030	226.5
[M+CH3COO]-	575.22595	223.9
[M+Na-2H]-	537.18677	212.1
[M]+	516.21155	219.4
[M]-	516.21265	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.21938

219.4

[M+Na]+

539.20132

223.9

[M-H]-

515.20482

224.5

[M+NH4]+

534.24592

219.5

[M+K]+

555.17526

218.4

[M+H-H2O]+

499.20936

207.9

[M+HCOO]-

561.21030

226.5

[M+CH3COO]-

575.22595

223.9

[M+Na-2H]-

537.18677

212.1

[M]+

516.21155

219.4

[M]-

516.21265

219.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl1764086

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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